4-[2-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)benzenesulfonamide

C21H26N4O4S2 — CID 59744533

IUPAC4-[2-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)benzenesulfonamide
SMILESCN(C)Cc1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1
InChIInChI=1S/C21H26N4O4S2/c1-25(2)14-17-13-20-19(7-10-22-21(20)23-17)15-3-5-18(6-4-15)31(28,29)24-16-8-11-30(26,27)12-9-16/h3-7,10,13,16,24H,8-9,11-12,14H2,1-2H3,(H,22,23)
InChIKeyZTGYDXUZLFXOIX-UHFFFAOYSA-N
MW462.60 g/mol
LogP2.15
Rot. Bonds6

About 4-[2-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)benzenesulfonamide

4-[2-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)benzenesulfonamide (PubChem CID 59744533) has the molecular formula C21H26N4O4S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 4-[2-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)benzenesulfonamide
PubChem CID59744533
Molecular FormulaC21H26N4O4S2
Molecular Weight462.60 g/mol
Exact Mass462.14
IUPAC Name4-[2-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)benzenesulfonamide
SMILESCN(C)Cc1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1
InChIInChI=1S/C21H26N4O4S2/c1-25(2)14-17-13-20-19(7-10-22-21(20)23-17)15-3-5-18(6-4-15)31(28,29)24-16-8-11-30(26,27)12-9-16/h3-7,10,13,16,24H,8-9,11-12,14H2,1-2H3,(H,22,23)
InChIKeyZTGYDXUZLFXOIX-UHFFFAOYSA-N
XLogP2.15
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)benzenesulfonamide?
The IUPAC name of 4-[2-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)benzenesulfonamide (CID 59744533) is 4-[2-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)benzenesulfonamide is CN(C)Cc1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1.
What is the InChIKey of 4-[2-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)benzenesulfonamide?
The InChIKey is ZTGYDXUZLFXOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S2/c1-25(2)14-17-13-20-19(7-10-22-21(20)23-17)15-3-5-18(6-4-15)31(28,29)24-16-8-11-30(26,27)12-9-16/h3-7,10,13,16,24H,8-9,11-12,14H2,1-2H3,(H,22,23).
What are the key properties of 4-[2-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)benzenesulfonamide?
4-[2-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)benzenesulfonamide has a molecular weight of 462.60 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)benzenesulfonamide is sourced from PubChem (CID 59744533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).